2,5-dimethyl-3-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 580391
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1)C
• InChI: InChI=1S/C19H25N5OS/c1-13-12-21-14(2)18(22-13)23-8-10-24(11-9-23)19(25)17-6-5-16(26-17)15-4-3-7-20-15/h5-6,12,15,20H,3-4,7-11H2,1-2H3
• InChIKey: MOLRINJDPQFASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-(4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6632928
• LogD (pH = 7.4): -0.52011776
• Log P: 1.5005652
• 摩尔折射率: 103.7943 cm^3
• 极化性: 39.119217 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3